2014/02/12 by Yinwei Li, Jian Hao, Hanyu Liu +2 · 10 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Condensed matter physics #Engineering physics #High-pressure geophysics and materials #Hydrogen #Hydrogen sulfide #Inorganic Fluorides and Related Compounds #Materials science #Metallurgy #Physics #Quantum mechanics #Quantum, superfluid, helium dynamics #Sulfide #Sulfur #Superconductivity #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.1063/1.4874158
published as J. Chem. Phys. 140, 174712 (2014) · 15 pages, 4 figures
arxiv created 2014/02/12 · openalex publication_date 2014/05/07 · arxiv updated 2015/03/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water (H2O). The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the pressure-induced weakening of S-H bond and larger atomic core difference between H and S. Metallization is yet achieved for H2O, but it was observed for H2S above 96 GPa. However, the metallic structure of H2S remains elusive, greatly impeding the understanding of its metallicity and the potential superconductivity. We have performed an extensive structural study on solid H2S at pressure ranges of 10-200 GPa through an unbiased structure prediction method based on particle swarm optimization algorithm. Besides the findings of candidate structures for nonmetallic phases IV and V, we are able to establish stable metallic structures violating an earlier proposal of elemental decomposition into sulfur and hydrogen [R. Rousseau, M. Boero, M. Bernasconi, M. Parrinello, and K. Terakura, Phys. Rev. Lett. 85, 1254 (2000)]. Our study unravels a superconductive potential of metallic H2S with an estimated maximal transition temperature of ∼80 K at 160 GPa, higher than those predicted for most archetypal hydrogen-containing compounds (e.g., SiH4, GeH4, etc.).